smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(CC(=O)Nc2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1	ZINC000004046635	132386183	/nfs/dbraw/zinc/38/61/83/132386183.db2.gz	UCOFVGLFYVVPCH-UHFFFAOYSA-N	1	1	363.418	0.617	50	5		FCBAMO
COc1ccc(NC(=O)CN2CC[NH+]([C@@H](C)CO)CC2)c([N+](=O)[O-])c1	ZINC000072313885	488379615	/nfs/dbraw/zinc/37/96/15/488379615.db2.gz	IWNLQXSOPWBVMI-LBPRGKRZSA-N	1	1	352.391	0.540	50	5		FCBAMO
CC[NH+]1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1	ZINC000020363699	521663195	/nfs/dbraw/zinc/66/31/95/521663195.db2.gz	ZRDFMXRFVCCKLA-UHFFFAOYSA-N	1	1	370.431	0.525	50	5		FCBAMO
O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1n[nH]c(C2CC[NH2+]CC2)n1	ZINC000725375610	675451365	/nfs/dbraw/zinc/45/13/65/675451365.db2.gz	PNFZUEPRBJEXCO-UHFFFAOYSA-N	1	1	366.403	0.658	50	5		FCBAMO
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C1=O	ZINC000245329446	132376526	/nfs/dbraw/zinc/37/65/26/132376526.db2.gz	ZBYMYDKOQQZGAL-DYVFJYSZSA-N	1	1	373.369	0.170	50	5		FCBAMO
COc1cc(CN2CC[NH+](CCOCCO)CC2)c([N+](=O)[O-])cc1OC	ZINC000002870839	204065009	/nfs/dbraw/zinc/06/50/09/204065009.db2.gz	DOSPYENYQDHXII-UHFFFAOYSA-N	1	1	369.418	0.739	50	5		FCBAMO
CC[NH+]1CCN(c2nc(NC[C@H]3CCCO3)nc(N)c2[N+](=O)[O-])CC1	ZINC000004305986	132386700	/nfs/dbraw/zinc/38/67/00/132386700.db2.gz	ULPMRUSKRYRAGZ-LLVKDONJSA-N	1	1	351.411	0.700	50	5		FCBAMO
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C1=O	ZINC000016956882	487596102	/nfs/dbraw/zinc/59/61/02/487596102.db2.gz	ZBYMYDKOQQZGAL-GUYCJALGSA-N	1	1	373.369	0.806	50	5		FCBAMO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CC[NH+]([C@H](C)CO)CC1	ZINC000095407694	488484111	/nfs/dbraw/zinc/48/41/11/488484111.db2.gz	SHCZFPGBEHKIOQ-OLZOCXBDSA-N	1	1	366.418	0.929	50	5		FCBAMO
C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)C[C@@H](C)O1	ZINC000005111911	487485094	/nfs/dbraw/zinc/48/50/94/487485094.db2.gz	VSVLOVLJQPPIQS-GHMZBOCLSA-N	1	1	351.411	0.332	50	5		FCBAMO
COCC[N@@H+]1CCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)C[C@H]1C	ZINC000089512684	523839008	/nfs/dbraw/zinc/83/90/08/523839008.db2.gz	IIXXKGIWDCFDSL-GFCCVEGCSA-N	1	1	353.423	0.977	50	5		FCBAMO
COCC[N@H+]1CCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)C[C@H]1C	ZINC000089512684	523839014	/nfs/dbraw/zinc/83/90/14/523839014.db2.gz	IIXXKGIWDCFDSL-GFCCVEGCSA-N	1	1	353.423	0.977	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N3C[C@@H](C)O[C@@H](C)C3)nc(N)c2[N+](=O)[O-])CC1	ZINC000005031029	487485315	/nfs/dbraw/zinc/48/53/15/487485315.db2.gz	YPRITOSBRGJKRZ-TXEJJXNPSA-N	1	1	365.438	0.723	50	5		FCBAMO
C[NH+]1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1	ZINC000020295915	487609209	/nfs/dbraw/zinc/60/92/09/487609209.db2.gz	DVYSGFDQVAOTPQ-UHFFFAOYSA-N	1	1	356.404	0.135	50	5		FCBAMO
O=[N+]([O-])c1ccccc1N1CC[NH+](C[C@H](O)CN2CCOCC2)CC1	ZINC000026712225	136153264	/nfs/dbraw/zinc/15/32/64/136153264.db2.gz	BTUUGZUAIWFJEO-HNNXBMFYSA-N	1	1	350.419	0.410	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N3C[C@H](C)O[C@@H](C)C3)nc(N)c2[N+](=O)[O-])CC1	ZINC000005031044	487485146	/nfs/dbraw/zinc/48/51/46/487485146.db2.gz	YPRITOSBRGJKRZ-RYUDHWBXSA-N	1	1	365.438	0.723	50	5		FCBAMO
O=C(c1cc([N+](=O)[O-])ccc1N1CC[NH+](CCO)CC1)N1CCOCC1	ZINC000019907218	487608679	/nfs/dbraw/zinc/60/86/79/487608679.db2.gz	QOXJILNZVUZIHB-UHFFFAOYSA-N	1	1	364.402	0.182	50	5		FCBAMO
COc1ccc(NC(=O)CN2CC[NH+]([C@H](C)CO)CC2)c([N+](=O)[O-])c1	ZINC000072313886	488379612	/nfs/dbraw/zinc/37/96/12/488379612.db2.gz	IWNLQXSOPWBVMI-GFCCVEGCSA-N	1	1	352.391	0.540	50	5		FCBAMO
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C1=O	ZINC000245329445	132376606	/nfs/dbraw/zinc/37/66/06/132376606.db2.gz	ZBYMYDKOQQZGAL-CXAGYDPISA-N	1	1	373.369	0.170	50	5		FCBAMO
Nc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc(NCCO)c1[N+](=O)[O-]	ZINC000020479341	527556360	/nfs/dbraw/zinc/55/63/60/527556360.db2.gz	IXPUCMXOWGMIDJ-UHFFFAOYSA-N	1	1	373.417	0.693	50	5		FCBAMO
O=C(NCCC[NH+]1CCOCC1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000023105388	487628601	/nfs/dbraw/zinc/62/86/01/487628601.db2.gz	QXGMZVUBGWRHGL-UHFFFAOYSA-N	1	1	354.338	0.511	50	5		FCBAMO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CC[NH+]([C@@H](C)CO)CC1	ZINC000095407693	209050017	/nfs/dbraw/zinc/05/00/17/209050017.db2.gz	SHCZFPGBEHKIOQ-STQMWFEESA-N	1	1	366.418	0.929	50	5		FCBAMO
C[C@@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)C[C@H](C)O1	ZINC000005111906	132826917	/nfs/dbraw/zinc/82/69/17/132826917.db2.gz	VSVLOVLJQPPIQS-PHIMTYICSA-N	1	1	351.411	0.332	50	5		FCBAMO
COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCN(CCO)CC1	ZINC000001175968	487469909	/nfs/dbraw/zinc/46/99/09/487469909.db2.gz	GADOVFQRPJMFDG-UHFFFAOYSA-N	1	1	352.391	0.542	50	5		FCBAMO
CC[NH+]1CCN(c2nc(NC[C@@H]3CCCO3)nc(N)c2[N+](=O)[O-])CC1	ZINC000004305985	132386674	/nfs/dbraw/zinc/38/66/74/132386674.db2.gz	ULPMRUSKRYRAGZ-NSHDSACASA-N	1	1	351.411	0.700	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(NC[C@H]3CCCO3)n2)CC1	ZINC000004306191	132386709	/nfs/dbraw/zinc/38/67/09/132386709.db2.gz	UNKDPSPIXUZAGR-LLVKDONJSA-N	1	1	351.411	0.700	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N3C[C@@H](C)O[C@H](C)C3)nc(N)c2[N+](=O)[O-])CC1	ZINC000005031038	487485089	/nfs/dbraw/zinc/48/50/89/487485089.db2.gz	YPRITOSBRGJKRZ-VXGBXAGGSA-N	1	1	365.438	0.723	50	5		FCBAMO
NC(=O)c1ccc(NC[C@@H]([C@H]2CCOC2)[NH+]2CCOCC2)c([N+](=O)[O-])c1	ZINC000024203987	487643052	/nfs/dbraw/zinc/64/30/52/487643052.db2.gz	YVYJQZQWHONVGJ-BBRMVZONSA-N	1	1	364.402	0.843	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)O[C@@H](C)C3)n2)CC1	ZINC000005217002	132827574	/nfs/dbraw/zinc/82/75/74/132827574.db2.gz	NBWYJFRXOSUWEP-TXEJJXNPSA-N	1	1	365.438	0.723	50	5		FCBAMO
NC(=O)c1ccc(NC[C@H]([C@@H]2CCOC2)[NH+]2CCOCC2)c([N+](=O)[O-])c1	ZINC000024203983	487642661	/nfs/dbraw/zinc/64/26/61/487642661.db2.gz	YVYJQZQWHONVGJ-CZUORRHYSA-N	1	1	364.402	0.843	50	5		FCBAMO
COC(=O)c1cc(C(=O)NCCC[NH+]2CCOCC2)cc([N+](=O)[O-])c1	ZINC000025330226	487664082	/nfs/dbraw/zinc/66/40/82/487664082.db2.gz	XXIOJFJUTXFGCN-UHFFFAOYSA-N	1	1	351.359	0.834	50	5		FCBAMO
O=[N+]([O-])c1ccccc1N1CC[NH+](C[C@@H](O)CN2CCOCC2)CC1	ZINC000026712221	136153278	/nfs/dbraw/zinc/15/32/78/136153278.db2.gz	BTUUGZUAIWFJEO-OAHLLOKOSA-N	1	1	350.419	0.410	50	5		FCBAMO
NC(=O)c1ccc(NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)c([N+](=O)[O-])c1	ZINC000024203980	487642812	/nfs/dbraw/zinc/64/28/12/487642812.db2.gz	YVYJQZQWHONVGJ-CJNGLKHVSA-N	1	1	364.402	0.843	50	5		FCBAMO
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@H]32)C1=O	ZINC000036110378	487799749	/nfs/dbraw/zinc/79/97/49/487799749.db2.gz	ZBYMYDKOQQZGAL-SUMWQHHRSA-N	1	1	373.369	0.806	50	5		FCBAMO
Nc1nc(NCCC[NH+]2CCOCC2)nc(N2CCCC2)c1[N+](=O)[O-]	ZINC000020330704	527557148	/nfs/dbraw/zinc/55/71/48/527557148.db2.gz	NIONHXIVQJXNBQ-UHFFFAOYSA-N	1	1	351.411	0.701	50	5		FCBAMO
Nc1nc(NCCO)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-]	ZINC000054147612	136125144	/nfs/dbraw/zinc/12/51/44/136125144.db2.gz	DRETWXSCWBXYTC-UHFFFAOYSA-N	1	1	373.417	0.693	50	5		FCBAMO
Cc1nc(N2CC[NH+](CCO)CC2)nc(N2CCCCC2)c1[N+](=O)[O-]	ZINC000038488497	136118831	/nfs/dbraw/zinc/11/88/31/136118831.db2.gz	ZKVLHFGNHTUSLG-UHFFFAOYSA-N	1	1	350.423	0.798	50	5		FCBAMO
Cc1[nH+]ccn1CCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	ZINC000012427695	487553849	/nfs/dbraw/zinc/55/38/49/487553849.db2.gz	YKHHHUUETAGNKW-UHFFFAOYSA-N	1	1	360.334	0.548	50	5		FCBAMO
COCC[N@@H+]1CCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)C[C@@H]1C	ZINC000089512688	523839127	/nfs/dbraw/zinc/83/91/27/523839127.db2.gz	IIXXKGIWDCFDSL-LBPRGKRZSA-N	1	1	353.423	0.977	50	5		FCBAMO
COCC[N@H+]1CCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)C[C@@H]1C	ZINC000089512688	523839132	/nfs/dbraw/zinc/83/91/32/523839132.db2.gz	IIXXKGIWDCFDSL-LBPRGKRZSA-N	1	1	353.423	0.977	50	5		FCBAMO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCCC[NH+]1CCOCC1	ZINC000023105446	487628444	/nfs/dbraw/zinc/62/84/44/487628444.db2.gz	TXLATRUWRVXTLL-UHFFFAOYSA-N	1	1	350.375	0.680	50	5		FCBAMO
Cn1c(=N)c(C(=O)N2CC[NH+](C)CC2)cc2c1nc1ccccn1c2=O	ZINC000002428465	487470189	/nfs/dbraw/zinc/47/01/89/487470189.db2.gz	BYIUGGKFGUCQMD-UHFFFAOYSA-N	1	1	352.398	0.053	50	5		FCBAMO
C[C@H]1CN(c2nc(N)c([N+](=O)[O-])c(N3CC[NH+](C)CC3)n2)C[C@H](C)O1	ZINC000005111909	487485113	/nfs/dbraw/zinc/48/51/13/487485113.db2.gz	VSVLOVLJQPPIQS-QWRGUYRKSA-N	1	1	351.411	0.332	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3C[C@H](C)O[C@@H](C)C3)n2)CC1	ZINC000005217006	487486176	/nfs/dbraw/zinc/48/61/76/487486176.db2.gz	NBWYJFRXOSUWEP-RYUDHWBXSA-N	1	1	365.438	0.723	50	5		FCBAMO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CC[NH+]([C@@H](C)CO)CC1	ZINC000095407695	488484063	/nfs/dbraw/zinc/48/40/63/488484063.db2.gz	SHCZFPGBEHKIOQ-QWHCGFSZSA-N	1	1	366.418	0.929	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(NC[C@@H]3CCCO3)n2)CC1	ZINC000004306188	132386719	/nfs/dbraw/zinc/38/67/19/132386719.db2.gz	UNKDPSPIXUZAGR-NSHDSACASA-N	1	1	351.411	0.700	50	5		FCBAMO
O=[N+]([O-])c1cc2c(cc1CN1CC[NH+](CCOCCO)CC1)OCO2	ZINC000002865250	487470443	/nfs/dbraw/zinc/47/04/43/487470443.db2.gz	OHWCXDXMANLNNM-UHFFFAOYSA-N	1	1	353.375	0.450	50	5		FCBAMO
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CC[NH+]([C@H](C)CO)CC1	ZINC000095407696	488483997	/nfs/dbraw/zinc/48/39/97/488483997.db2.gz	SHCZFPGBEHKIOQ-CHWSQXEVSA-N	1	1	366.418	0.929	50	5		FCBAMO
Cn1cnnc1Sc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-]	ZINC000019794458	527530659	/nfs/dbraw/zinc/53/06/59/527530659.db2.gz	AWWRQVTYFQOGEH-UHFFFAOYSA-N	1	1	364.431	0.989	50	5		FCBAMO
O=C(NC(=S)NCCC[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1	ZINC000020058041	220311040	/nfs/dbraw/zinc/31/10/40/220311040.db2.gz	IGUGITXZXOZVEI-UHFFFAOYSA-N	1	1	352.416	0.921	50	5		FCBAMO
CC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)O[C@H](C)C3)n2)CC1	ZINC000005217004	487486686	/nfs/dbraw/zinc/48/66/86/487486686.db2.gz	NBWYJFRXOSUWEP-VXGBXAGGSA-N	1	1	365.438	0.723	50	5		FCBAMO
Cc1nn(CCC(=O)N2CCN(c3[nH+]ccn3C)CC2)c(C)c1[N+](=O)[O-]	ZINC000084013886	488449442	/nfs/dbraw/zinc/44/94/42/488449442.db2.gz	QLNRISGSVDJAON-UHFFFAOYSA-N	1	1	361.406	0.881	50	5		FCBAMO
NC(=O)c1ccc(NC[C@H]([C@H]2CCOC2)[NH+]2CCOCC2)c([N+](=O)[O-])c1	ZINC000024203992	487643120	/nfs/dbraw/zinc/64/31/20/487643120.db2.gz	YVYJQZQWHONVGJ-XJKSGUPXSA-N	1	1	364.402	0.843	50	5		FCBAMO
O=C(Cn1ccc([N+](=O)[O-])n1)NCC[NH+]1CCN(c2ccccc2)CC1	ZINC000043272349	487896045	/nfs/dbraw/zinc/89/60/45/487896045.db2.gz	XBHYQDOCATYADI-UHFFFAOYSA-N	1	1	358.402	0.730	50	5		FCBAMO